Structure of PDB 4eu2 Chain Y Binding Site BS01

Receptor Information
>4eu2 Chain Y (length=196) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDIILGIRVQDSVILASSKAVTRGISVLKDSDDKTRQLSPHTLMSFAGEA
GDTVQFAEYIQANIQLYSIREDYELSPQAVSSFVRQELAKSIRSRRPYQV
NVLIGGYDKKKNKPELYQIDYLGTKVELPYGAHGYSGFYTFSLLDHHYRP
DMTTEEGLDLLKLCVQELEKRMPMDFKGVIVKIVDKDGIRQVDDFQ
Ligand information
Ligand IDWPI
InChIInChI=1S/C33H48N2O6/c1-36-28-22-26(23-29(37-2)32(28)40-5)14-9-7-11-16-34-18-13-19-35(21-20-34)17-12-8-10-15-27-24-30(38-3)33(41-6)31(25-27)39-4/h9-10,14-15,22-25H,7-8,11-13,16-21H2,1-6H3/b14-9+,15-10+
InChIKeyJXXCDAKRSXICGM-AOEKMSOUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)C=CCCCN2CCCN(CC2)CCCC=Cc3cc(c(c(c3)OC)OC)OC
CACTVS 3.370COc1cc(\C=C\CCCN2CCCN(CCC/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
ACDLabs 12.01O(c1cc(cc(OC)c1OC)\C=C/CCCN3CCCN(CCC\C=C\c2cc(OC)c(OC)c(OC)c2)CC3)C
CACTVS 3.370COc1cc(C=CCCCN2CCCN(CCCC=Cc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)C=CCCCN2CCCN(CC2)CCC/C=C/c3cc(c(c(c3)OC)OC)OC
FormulaC33 H48 N2 O6
Name1,4-bis[(4E)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl]-1,4-diazepane
ChEMBL
DrugBank
ZINCZINC000022450990
PDB chain4eu2 Chain Z Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4eu2 Homopiperazine derivatives as a novel class of proteasome inhibitors with a unique mode of proteasome binding.
Resolution2.509 Å
Binding residue
(original residue number in PDB)		E48 Q98
Binding residue
(residue number reindexed from 1)		E49 Q99
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S17 A19 K33 G47 Y134
Catalytic site (residue number reindexed from 1) S18 A20 K34 G48 Y135
Enzyme Commision number 3.4.25.1: proteasome endopeptidase complex.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0061133 endopeptidase activator activity
Biological Process
GO:0010498 proteasomal protein catabolic process
GO:0010499 proteasomal ubiquitin-independent protein catabolic process
GO:0043161 proteasome-mediated ubiquitin-dependent protein catabolic process
GO:0051603 proteolysis involved in protein catabolic process
Cellular Component
GO:0000502 proteasome complex
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005789 endoplasmic reticulum membrane
GO:0005829 cytosol
GO:0005839 proteasome core complex
GO:0019774 proteasome core complex, beta-subunit complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4eu2, PDBe:4eu2, PDBj:4eu2
PDBsum4eu2
PubMed23593271
UniProtP22141|PSB4_YEAST Proteasome subunit beta type-4 (Gene Name=PRE1)

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